Information card for entry 7043546

Structure parameters

• Formula: C17 H25 B Co N6 O2
• Calculated formula: C17 H25 B Co N6 O2
• SMILES: [Co]123(OC(=[O]1)C)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C
• Title of publication: Spectroscopic and computational studies of reversible O2 binding by a cobalt complex of relevance to cysteine dioxygenase.
• Authors of publication: Fischer, Anne A.; Lindeman, Sergey V.; Fiedler, Adam T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• a: 13.7807 ± 0.0003 Å
• b: 7.71018 ± 0.00014 Å
• c: 18.8008 ± 0.0003 Å
• α: 90°
• β: 103.778 ± 0.002°
• γ: 90°
• Cell volume: 1940.14 ± 0.07 ų
• Cell temperature: 99.95 ± 0.1 K
• Ambient diffraction temperature: 99.95 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No